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Cisatracurium Besylate
CAS: 96946-42-8 | C59H77N2O15S+
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96946-42-8
Molecular Formula:
C59H77N2O15S+
Molecular Mass:
1086.33 g/mol
Names and Synonyms:
Cisatracurium Besylate
Isoquinolinium, 2,2′-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R,1′R,2R,2′R)-, benzenesulfonate (1:2)
Isoquinolinium, 2,2′-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, [1R-[1α,2α(1′R*,2′R*)]]-, dibenzenesulfonate
Isoquinolinium, 2,2′-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R,1′R,2R,2′R)-, dibenzenesulfonate
51W89
Cisatracurium besylate
Cisatracurium besilate
Nimbex
Nimbex (pharmaceutical)
Identifiers:
SMILES:
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1
InChI:
InChI=1S/C53H72N2O12.C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;1-5H,(H,7,8,9)/q+2;/p-1/t42-,43-,54-,55-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1086.33 g/mol | CAS Common Chemistry |
| 1086.3310000000001 g/mol | RDKit | |
| 1085.5039171840901 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCOC(=O)CC[N+]1(C)CCC2=CC(OC)=C(OC)C=C2C1CC3=CC=C(OC)C(OC)=C3)CC[N+]4(C)CCC5=CC(OC)=C(OC)C=C5C4CC6=CC=C(OC)C(OC)=C6.O=S(=O)([O-])C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C53H72N2O12.C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;1-5H,(H,7,8,9)/q+2;/p-1/t42-,43-,54-,55-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GLLXELVDCIFBPA-MLPUUEHESA-M | CAS Common Chemistry |
| Name | Cisatracurium besylate | CAS Common Chemistry |
| Heavy Atom Count | 77 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 25 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 183.64000000000004 Ų | RDKit |
| LogP | 8.656200000000007 | RDKit |
| Molar Refractivity | 289.7269999999999 | RDKit |
